
 CHEMBL422877

 73 76  0  0  0  0  0  0  0  0999 V2000
    1.5922    0.3009   -2.3610 C   0  0  0  0  0
    2.5831    1.4767   -2.3745 C   0  0  0  0  0
    2.1456    2.5676   -3.3814 C   0  0  0  0  0
    0.8617    3.1785   -3.0098 N   0  0  0  0  0
    0.9349    3.7839   -1.6556 C   0  0  0  0  0
    1.6531    2.8859   -0.5841 C   0  0  0  0  0
    2.7286    1.9915   -1.0102 N   0  0  0  0  0
    4.1017    2.1653   -0.5187 C   0  0  0  0  0
    4.9649    3.1633   -1.2985 C   0  0  0  0  0
    4.8189    4.5539   -1.2113 C   0  0  0  0  0
    5.5935    5.4045   -2.0016 C   0  0  0  0  0
    6.5175    4.9004   -2.9045 C   0  0  0  0  0
    6.6824    3.5256   -3.0129 C   0  0  0  0  0
    5.9201    2.6681   -2.2143 C   0  0  0  0  0
    5.4567    6.7596   -1.9270 O   0  0  0  0  0
    4.2037    2.1631    1.0162 C   0  0  0  0  0
    4.2453    0.9217    1.6876 C   0  0  0  0  0
    4.2614    0.8389    3.0842 C   0  0  0  0  0
    4.2252    1.9997    3.8502 C   0  0  0  0  0
    4.1942    3.2387    3.2097 C   0  0  0  0  0
    4.1684    3.3181    1.8100 C   0  0  0  0  0
    4.0471    4.4901    3.9858 C   0  0  0  0  0
    3.0948    5.2145    3.6981 O   0  0  0  0  0
    4.9547    4.7831    5.0042 N   0  0  0  0  0
    4.6825    5.9779    5.7875 C   0  0  0  0  0
    6.3267    4.2662    5.0426 C   0  0  0  0  0
    7.3131    5.1550    4.3188 C   0  0  0  0  0
    7.9923    6.1734    5.0053 C   0  0  0  0  0
    8.8857    7.0094    4.3332 C   0  0  0  0  0
    9.1116    6.8361    2.9696 C   0  0  0  0  0
    8.4449    5.8279    2.2762 C   0  0  0  0  0
    7.5494    4.9924    2.9463 C   0  0  0  0  0
    1.4931    5.2155   -1.6392 C   0  0  0  0  0
    0.3387    4.0902   -4.0293 C   0  0  0  0  0
   -0.0415    3.3858   -5.2996 C   0  0  0  0  0
   -1.2998    3.0964   -5.6604 C   0  0  0  0  0
    1.9427   -0.4926   -1.6908 H   0  0  0  0  0
    1.4978   -0.1316   -3.3627 H   0  0  0  0  0
    0.5903    0.5972   -2.0315 H   0  0  0  0  0
    3.5305    1.0569   -2.7335 H   0  0  0  0  0
    2.0716    2.0834   -4.3623 H   0  0  0  0  0
    2.9268    3.3316   -3.4722 H   0  0  0  0  0
   -0.1041    3.8697   -1.3064 H   0  0  0  0  0
    1.9434    3.5039    0.2698 H   0  0  0  0  0
    0.8754    2.2230   -0.1788 H   0  0  0  0  0
    4.5804    1.2015   -0.7547 H   0  0  0  0  0
    4.0739    4.9828   -0.5546 H   0  0  0  0  0
    7.0996    5.5765   -3.5246 H   0  0  0  0  0
    7.3970    3.1176   -3.7236 H   0  0  0  0  0
    6.0626    1.5955   -2.3329 H   0  0  0  0  0
    4.8227    6.9713   -1.2217 H   0  0  0  0  0
    4.2327   -0.0050    1.1141 H   0  0  0  0  0
    4.2704   -0.1343    3.5684 H   0  0  0  0  0
    4.1894    1.9366    4.9342 H   0  0  0  0  0
    4.0798    4.3050    1.3746 H   0  0  0  0  0
    3.6051    6.1065    5.9304 H   0  0  0  0  0
    5.0700    6.8540    5.2597 H   0  0  0  0  0
    5.1536    5.8896    6.7704 H   0  0  0  0  0
    6.3855    3.2631    4.6136 H   0  0  0  0  0
    6.6169    4.1563    6.0948 H   0  0  0  0  0
    7.8243    6.3268    6.0687 H   0  0  0  0  0
    9.4028    7.7988    4.8730 H   0  0  0  0  0
    9.8057    7.4880    2.4456 H   0  0  0  0  0
    8.6193    5.6929    1.2114 H   0  0  0  0  0
    7.0411    4.2114    2.3861 H   0  0  0  0  0
    2.4221    5.3011   -2.2049 H   0  0  0  0  0
    1.6737    5.5606   -0.6153 H   0  0  0  0  0
    0.7782    5.9198   -2.0803 H   0  0  0  0  0
    1.0632    4.8767   -4.2776 H   0  0  0  0  0
   -0.5536    4.5982   -3.6380 H   0  0  0  0  0
    0.7678    3.1241   -5.9757 H   0  0  0  0  0
   -2.1414    3.3324   -5.0211 H   0  0  0  0  0
   -1.5038    2.5914   -6.6009 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
  8 16  1  0  0  0
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  8 46  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 36 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL422877

>  <PubChem CID>
11092088

>  <Formula>
C31H37N3O2

>  <Molecular Weight>
483.656000

>  <IUPAC Name>
N-benzyl-3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide

>  <XlogP>
5.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN(C(CN1C(C2=CC(=CC=C2)O)C3=CC=CC(=C3)C(=O)N(C)CC4=CC=CC=C4)C)CC=C

>  <Isomeric SMILES>
C[C@H]1CN([C@@H](CN1[C@@H](C2=CC(=CC=C2)O)C3=CC=CC(=C3)C(=O)N(C)CC4=CC=CC=C4)C)CC=C

>  <InChI Std. ID>
InChI=1S/C31H37N3O2/c1-5-17-33-20-24(3)34(21-23(33)2)30(27-14-10-16-29(35)19-27)26-13-9-15-28(18-26)31(36)32(4)22-25-11-7-6-8-12-25/h5-16,18-19,23-24,30,35H,1,17,20-22H2,2-4H3/t23-,24+,30-/m1/s1

>  <InChI Key>
APSQTBDUIGGKRT-FSGGQHMVSA-N

